Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

FWZ : Summary

Code

FWZ

One-letter code

X

Molecule name

(2~{S},4~{R})-~{N}-[[2-[2-[4-[[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S},4~{R})-~{N}-[[2-[2-[4-[[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide

Formula

C49 H58 F N9 O6 S

Formal charge

0

Molecular weight

920.105 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCc5ccc(CN6CCN(CC6)c7cc(nnc7N)c8ccccc8O)cc5)c2
SMILES OpenEye OEToolkits 2.0.6 Cc1c(scn1)c2ccc(c(c2)OCCc3ccc(cc3)CN4CCN(CC4)c5cc(nnc5N)c6ccccc6O)CNC(=O)C7CC(CN7C(=O)C(C(C)(C)C)NC(=O)C8(CC8)F)O
Canonical SMILES CACTVS 3.385 Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4(F)CC4)C(C)(C)C)c(OCCc5ccc(CN6CCN(CC6)c7cc(nnc7N)c8ccccc8O)cc5)c2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(scn1)c2ccc(c(c2)OCCc3ccc(cc3)CN4CCN(CC4)c5cc(nnc5N)c6ccccc6O)CNC(=O)[C@@H]7C[C@H](CN7C(=O)[C@H](C(C)(C)C)NC(=O)C8(CC8)F)O

IUPAC InChI

InChI=1S/C49H58FN9O6S/c1-30-42(66-29-53-30)33-13-14-34(26-52-45(62)39-24-35(60)28-59(39)46(63)43(48(2,3)4)54-47(64)49(50)16-17-49)41(23-33)65-22-15-31-9-11-32(12-10-31)27-57-18-20-58(21-19-57)38-25-37(55-56-44(38)51)36-7-5-6-8-40(36)61/h5-14,23,25,29,35,39,43,60-61H,15-22,24,26-28H2,1-4H3,(H2,51,56)(H,52,62)(H,54,64)/t35-,39+,43-/m1/s1

IUPAC InChI key

UTZVLJZPTDCKCT-XBPZXCMESA-N
FWZ

wwPDB Information

Atom count

124 (66 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-09

Last modified at

2019-06-07

Status

Released

Obsoleted

Not Assigned



FWZ : Atoms of Molecule

Total Number of Atoms: 124
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 -10.158 -2.047 -0.214
2 C4 C C1 N N N 0 -7.971 -1.055 0.134
3 C5 C C2 N N N 0 -6.729 -3.382 -1.123
4 C6 C C3 N N N 0 -8.409 -2.172 -2.522
5 C7 C C4 N N N 0 -8.995 -4.369 -1.488
6 C10 C C5 S N N 0 -6.003 0.133 1.134
7 C13 C C6 N N N 0 -6.427 -2.126 1.8
8 C15 C C7 N N N 0 -5.375 0.512 -0.182
9 C20 C C8 N Y N 0 -1.689 2.866 -0.808
10 C21 C C9 N Y N 0 -0.833 3.938 -0.619
11 C22 C C10 N Y N 0 -1.255 5.228 -0.941
12 C24 C C11 N Y N 0 -3.384 4.354 -1.636
13 C26 C C12 N Y N 0 -0.66 7.543 -0.136
14 C28 C C13 N Y N 0 1.454 8.052 -0.611
15 C2 C C14 S N N 0 -8.733 -2.342 -0.051
16 C3 C C15 N N N 0 -8.217 -3.066 -1.296
17 N8 N N2 N N N 0 -6.898 -1.018 0.948
18 O9 O O1 N N N 0 -8.324 -0.053 -0.451
19 C11 C C16 N N N 0 -4.908 -0.295 2.134
20 C12 C C17 R N N 0 -4.92 -1.842 2.022
21 O14 O O2 N N N 0 -4.458 -2.447 3.232
22 O16 O O3 N N N 0 -5.654 -0.105 -1.188
23 N17 N N3 N N N 0 -4.503 1.538 -0.242
24 C18 C C18 N N N 0 -3.892 1.907 -1.521
25 C19 C C19 N Y N 0 -2.964 3.076 -1.317
26 C23 C C20 N Y N 0 -2.538 5.429 -1.452
27 C25 C C21 N Y N 0 -0.347 6.377 -0.741
28 N27 N N4 N Y N 0 0.327 8.41 -0.09
29 S29 S S1 N Y N 0 1.338 6.47 -1.25
30 C30 C C22 N N N 0 -2.026 7.829 0.432
31 C31 C C23 N N N 0 -11.08 -2.976 0.109
32 C32 C C24 N N N 0 -12.547 -2.672 -0.059
33 O33 O O4 N N N 0 -10.729 -4.056 0.534
34 O37 O O5 N N N 0 -1.279 1.607 -0.501
35 F34 F F1 N N N 0 -12.863 -1.768 -1.079
36 C35 C C25 N N N 0 -13.539 -3.804 0.215
37 C36 C C26 N N N 0 -13.411 -2.643 1.204
38 C38 C C27 N N N 0 0.047 1.464 0.013
39 C39 C C28 N N N 0 0.326 -0.013 0.298
40 C40 C C29 N N N 0 5.689 -0.578 2.374
41 N41 N N5 N N N 0 6.325 0.744 2.453
42 C42 C C30 N N N 0 6.529 1.311 1.112
43 C43 C C31 N N N 0 7.521 0.439 0.339
44 N44 N N6 N N N 0 8.79 0.371 1.078
45 C48 C C35 N Y N 0 9.524 -1.688 0.027
46 C45 C C32 N N N 0 8.585 -0.196 2.418
47 C46 C C33 N N N 0 7.593 0.676 3.192
48 C47 C C34 N Y N 0 9.744 -0.358 0.367
49 C49 C C36 N Y N 0 10.525 -2.354 -0.685
50 N50 N N7 N Y N 0 11.639 -1.714 -1.014
51 N51 N N8 N Y N 0 11.843 -0.486 -0.701
52 C52 C C37 N Y N 0 10.953 0.23 -0.033
53 N53 N N9 N N N 0 11.222 1.56 0.283
54 C54 C C38 N Y N 0 10.342 -3.774 -1.072
55 C55 C C39 N Y N 0 11.345 -4.444 -1.78
56 C56 C C40 N Y N 0 11.165 -5.77 -2.137
57 O60 O O6 N N N 0 12.49 -3.796 -2.117
58 C57 C C41 N Y N 0 9.999 -6.428 -1.795
59 C58 C C42 N Y N 0 9.005 -5.768 -1.095
60 C59 C C43 N Y N 0 9.172 -4.448 -0.728
61 C61 C C44 N Y N 0 1.724 -0.165 0.84
62 C62 C C45 N Y N 0 2.783 -0.365 -0.026
63 C63 C C46 N Y N 0 4.066 -0.498 0.47
64 C64 C C47 N Y N 0 4.291 -0.431 1.833
65 C65 C C48 N Y N 0 3.232 -0.231 2.699
66 C66 C C49 N Y N 0 1.949 -0.098 2.202
67 H1 H H1 N N N 0 -10.439 -1.181 -0.55
68 H2 H H2 N N N 0 -6.186 -2.463 -0.902
69 H3 H H3 N N N 0 -6.601 -4.086 -0.301
70 H4 H H4 N N N 0 -6.342 -3.821 -2.042
71 H5 H H5 N N N 0 -7.854 -1.244 -2.386
72 H6 H H6 N N N 0 -8.041 -2.688 -3.409
73 H7 H H7 N N N 0 -9.468 -1.947 -2.646
74 H8 H H8 N N N 0 -8.628 -4.885 -2.375
75 H9 H H9 N N N 0 -8.859 -5.006 -0.614
76 H10 H H10 N N N 0 -10.055 -4.144 -1.611
77 H11 H H11 N N N 0 -6.561 0.979 1.536
78 H12 H H12 N N N 0 -6.958 -2.124 2.752
79 H13 H H13 N N N 0 -6.562 -3.08 1.291
80 H14 H H14 N N N 0 0.159 3.776 -0.223
81 H15 H H15 N N N 0 -4.376 4.511 -2.032
82 H16 H H16 N N N 0 2.342 8.665 -0.64
83 H17 H H17 N N N 0 -8.591 -2.977 0.824
84 H18 H H18 N N N 0 -3.938 0.105 1.839
85 H19 H H19 N N N 0 -5.163 0.024 3.145
86 H20 H H20 N N N 0 -4.33 -2.177 1.17
87 H21 H H21 N N N 0 -4.54 -3.41 3.246
88 H22 H H22 N N N 0 -4.28 2.033 0.562
89 H23 H H23 N N N 0 -3.329 1.06 -1.913
90 H24 H H24 N N N 0 -4.673 2.183 -2.23
91 H25 H H25 N N N 0 -2.869 6.426 -1.703
92 H26 H H26 N N N 0 -2.679 8.197 -0.36
93 H27 H H27 N N N 0 -2.444 6.914 0.851
94 H28 H H28 N N N 0 -1.944 8.583 1.215
95 H29 H H29 N N N 0 -14.438 -3.845 -0.4
96 H30 H H30 N N N 0 -13.13 -4.769 0.516
97 H31 H H31 N N N 0 -12.919 -2.844 2.155
98 H32 H H32 N N N 0 -14.226 -1.92 1.239
99 H33 H H33 N N N 0 0.763 1.834 -0.721
100 H34 H H34 N N N 0 0.143 2.036 0.935
101 H35 H H35 N N N 0 -0.39 -0.383 1.032
102 H36 H H36 N N N 0 0.23 -0.586 -0.624
103 H37 H H37 N N N 0 6.27 -1.221 1.712
104 H38 H H38 N N N 0 5.65 -1.021 3.369
105 H40 H H40 N N N 0 5.578 1.34 0.581
106 H41 H H41 N N N 0 6.926 2.322 1.202
107 H42 H H42 N N N 0 7.112 -0.564 0.226
108 H43 H H43 N N N 0 7.697 0.874 -0.645
109 H44 H H44 N N N 0 8.187 -1.207 2.329
110 H45 H H45 N N N 0 9.536 -0.224 2.95
111 H46 H H46 N N N 0 8.003 1.68 3.305
112 H47 H H47 N N N 0 7.418 0.242 4.176
113 H48 H H48 N N N 0 8.609 -2.19 0.305
114 H49 H H49 N N N 0 12.062 1.962 0.013
115 H50 H H50 N N N 0 10.569 2.083 0.773
116 H51 H H51 N N N 0 11.938 -6.291 -2.684
117 H52 H H52 N N N 0 9.863 -7.462 -2.075
118 H53 H H53 N N N 0 8.096 -6.288 -0.831
119 H54 H H54 N N N 0 8.396 -3.937 -0.177
120 H55 H H55 N N N 0 13.19 -3.863 -1.452
121 H56 H H56 N N N 0 2.608 -0.417 -1.09
122 H59 H H59 N N N 0 1.122 0.063 2.878
123 H57 H H57 N N N 0 4.893 -0.655 -0.206
124 H58 H H58 N N N 0 3.407 -0.179 3.763



FWZ : Chemical Bonds

Total Number of Bonds: 131
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C35 C36 C C sing 1.53 N N
2 C35 C32 C C sing 1.53 N N
3 C36 C32 C C sing 1.53 N N
4 C32 F34 C F sing 1.4 N N
5 C32 C31 C C sing 1.51 N N
6 O33 C31 O C doub 1.21 N N
7 C31 N1 C N sing 1.35 N N
8 O60 C55 O C sing 1.36 N N
9 C56 C55 C C doub 1.38 N Y
10 C56 C57 C C sing 1.38 N Y
11 N1 C2 N C sing 1.46 N N
12 C6 C3 C C sing 1.53 N N
13 C55 C54 C C sing 1.4 N Y
14 C57 C58 C C doub 1.38 N Y
15 N50 N51 N N doub 1.28 N Y
16 N50 C49 N C sing 1.33 N Y
17 N51 C52 N C sing 1.32 N Y
18 C54 C49 C C sing 1.48 N N
19 C54 C59 C C doub 1.39 N Y
20 C2 C3 C C sing 1.53 N N
21 C2 C4 C C sing 1.51 N N
22 C49 C48 C C doub 1.4 N Y
23 C3 C7 C C sing 1.53 N N
24 C3 C5 C C sing 1.53 N N
25 C58 C59 C C sing 1.38 N Y
26 C52 N53 C N sing 1.39 N N
27 C52 C47 C C doub 1.4 N Y
28 C48 C47 C C sing 1.39 N Y
29 C4 O9 C O doub 1.21 N N
30 C4 N8 C N sing 1.35 N N
31 C47 N44 C N sing 1.4 N N
32 C43 N44 C N sing 1.47 N N
33 C43 C42 C C sing 1.53 N N
34 O14 C12 O C sing 1.43 N N
35 C13 N8 C N sing 1.47 N N
36 C13 C12 C C sing 1.55 N N
37 N8 C10 N C sing 1.47 N N
38 N44 C45 N C sing 1.47 N N
39 C42 N41 C N sing 1.47 N N
40 C12 C11 C C sing 1.55 N N
41 C10 C11 C C sing 1.54 N N
42 C10 C15 C C sing 1.51 N N
43 C45 C46 C C sing 1.53 N N
44 N41 C46 N C sing 1.47 N N
45 N41 C40 N C sing 1.47 N N
46 C15 O16 C O doub 1.21 N N
47 C15 N17 C N sing 1.35 N N
48 N17 C18 N C sing 1.46 N N
49 C40 C64 C C sing 1.51 N N
50 C18 C19 C C sing 1.51 N N
51 C63 C64 C C doub 1.38 N Y
52 C63 C62 C C sing 1.38 N Y
53 C64 C65 C C sing 1.38 N Y
54 C62 C61 C C doub 1.38 N Y
55 C65 C66 C C doub 1.38 N Y
56 C19 C24 C C doub 1.38 N Y
57 C19 C20 C C sing 1.39 N Y
58 C24 C23 C C sing 1.38 N Y
59 O37 C20 O C sing 1.36 N N
60 O37 C38 O C sing 1.43 N N
61 C61 C66 C C sing 1.38 N Y
62 C61 C39 C C sing 1.51 N N
63 C20 C21 C C doub 1.38 N Y
64 C23 C22 C C doub 1.4 N Y
65 C38 C39 C C sing 1.53 N N
66 C21 C22 C C sing 1.39 N Y
67 C22 C25 C C sing 1.48 N N
68 C25 S29 C S sing 1.76 N Y
69 C25 C26 C C doub 1.35 N Y
70 S29 C28 S C sing 1.71 N Y
71 C26 C30 C C sing 1.51 N N
72 C26 N27 C N sing 1.31 N Y
73 C28 N27 C N doub 1.29 N Y
74 N1 H1 N H sing 0.97 N N
75 C5 H2 C H sing 1.09 N N
76 C5 H3 C H sing 1.09 N N
77 C5 H4 C H sing 1.09 N N
78 C6 H5 C H sing 1.09 N N
79 C6 H6 C H sing 1.09 N N
80 C6 H7 C H sing 1.09 N N
81 C7 H8 C H sing 1.09 N N
82 C7 H9 C H sing 1.09 N N
83 C7 H10 C H sing 1.09 N N
84 C10 H11 C H sing 1.09 N N
85 C13 H12 C H sing 1.09 N N
86 C13 H13 C H sing 1.09 N N
87 C21 H14 C H sing 1.08 N N
88 C24 H15 C H sing 1.08 N N
89 C28 H16 C H sing 1.08 N N
90 C2 H17 C H sing 1.09 N N
91 C11 H18 C H sing 1.09 N N
92 C11 H19 C H sing 1.09 N N
93 C12 H20 C H sing 1.09 N N
94 O14 H21 O H sing 0.97 N N
95 N17 H22 N H sing 0.97 N N
96 C18 H23 C H sing 1.09 N N
97 C18 H24 C H sing 1.09 N N
98 C23 H25 C H sing 1.08 N N
99 C30 H26 C H sing 1.09 N N
100 C30 H27 C H sing 1.09 N N
101 C30 H28 C H sing 1.09 N N
102 C35 H29 C H sing 1.09 N N
103 C35 H30 C H sing 1.09 N N
104 C36 H31 C H sing 1.09 N N
105 C36 H32 C H sing 1.09 N N
106 C38 H33 C H sing 1.09 N N
107 C38 H34 C H sing 1.09 N N
108 C39 H35 C H sing 1.09 N N
109 C39 H36 C H sing 1.09 N N
110 C40 H37 C H sing 1.09 N N
111 C40 H38 C H sing 1.09 N N
112 C42 H40 C H sing 1.09 N N
113 C42 H41 C H sing 1.09 N N
114 C43 H42 C H sing 1.09 N N
115 C43 H43 C H sing 1.09 N N
116 C45 H44 C H sing 1.09 N N
117 C45 H45 C H sing 1.09 N N
118 C46 H46 C H sing 1.09 N N
119 C46 H47 C H sing 1.09 N N
120 C48 H48 C H sing 1.08 N N
121 N53 H49 N H sing 0.97 N N
122 N53 H50 N H sing 0.97 N N
123 C56 H51 C H sing 1.08 N N
124 C57 H52 C H sing 1.08 N N
125 C58 H53 C H sing 1.08 N N
126 C59 H54 C H sing 1.08 N N
127 O60 H55 O H sing 0.97 N N
128 C62 H56 C H sing 1.08 N N
129 C63 H57 C H sing 1.08 N N
130 C65 H58 C H sing 1.08 N N
131 C66 H59 C H sing 1.08 N N



FWZ : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
FWZ 6hax Open in New Window Bound ligand 2 1
FWZ 6hr2 Open in New Window Bound ligand 2 1
FWZ 8g1p Open in New Window Bound ligand 2 1